Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS–H2

2017 ◽  
Vol 147 (4) ◽  
pp. 044313 ◽  
Author(s):  
Jing-Min Liu ◽  
Yu Zhai ◽  
Hui Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Infrared Spectra ◽  
Energy Surface ◽  
Explicit Correlation

Intermolecular configurations dominated by quadrupole–quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO–N2 complex

2018 ◽  
Vol 20 (3) ◽  
pp. 2036-2047 ◽  
Author(s):  
Jing-Min Liu ◽  
Yu Zhai ◽  
Xiao-Long Zhang ◽  
Hui Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Infrared Spectra ◽  
Electrostatic Interactions ◽  
Energy Surface ◽  
Experimental Results ◽  
Intermolecular Potential ◽  
Quantum Mechanical ◽  
Explicit Correlation ◽  
Good Agreement

Quantum mechanical average over rovibrational wavefunction based on new intermolecular potential energy surface has been done to get molecular alignment for CO–N2 complex, which is in good agreement with experimental results.

scholarly journals Correction: Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2

RSC Advances ◽  
2019 ◽  
Vol 9 (39) ◽  
pp. 22576-22576
Author(s):  
Miao Qin ◽  
Xiuchan Xiao ◽  
Hua Zhu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Theoretical Calculation ◽  
Infrared Spectra ◽  
Energy Surface

Correction for ‘Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2’ by Miao Qin et al., RSC Adv., 2019, 9, 20925–20930.

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